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alexxy/gromacs.git
2021-10-21
M. Eric Irrgang
Rearrange docker build script.
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2021-10-21
Joe Jordan
Add helper functions for setting up Nbnxm gpu object...
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2021-10-21
M. Eric Irrgang
Improve detection of sphinx-build.
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2021-10-21
Mark Abraham
Refactor PME tests for better usability
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2021-10-21
Berk Hess
Improve AWH bias sharing documentation
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2021-10-21
M. Eric Irrgang
Clean up some gmxapi sources and tests.
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2021-10-20
Andrey Alekseenko
Update CI containers to oneAPI 2021.4.0
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2021-10-20
Andrey Alekseenko
Fix compiler warnings with OpenCL + oneAPI 2021.4
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2021-10-20
M. Eric Irrgang
Minor clean-up to docker build script.
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2021-10-19
Roland Schulz
Fix warnings with Intel 2021.4
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2021-10-19
M. Eric Irrgang
Pre-install Python dependencies in CI Docker images.
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2021-10-19
Andrey Alekseenko
Fix SYCL PME Solve kernel
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2021-10-19
Unknown
Resolve UBSAN error in NBLIB test
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2021-10-19
Mark Abraham
Another clang-tidy fix for new GPU code
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2021-10-19
Andrey Alekseenko
Fix harmless Sphinx warning
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2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-10-18
Andrey Alekseenko
Enable kernel compiler cache for SYCL DPC++
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2021-10-18
Andrey Alekseenko
Fix UB when generating local indices for constraints
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2021-10-18
Mark Abraham
Fix clang-tidy error in new GPU code
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2021-10-18
Andrey Alekseenko
Disable PME Mixed mode with FEP
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2021-10-15
M. Eric Irrgang
Require pybind 2.6 from environment for gmxapi Python...
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2021-10-15
Andrey Alekseenko
Resolve "SYCL + DPCPP cmake config fails in gmxManageFF...
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2021-10-15
Mark Abraham
Make failure to find CUDA-aware MPI work correctly.
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2021-10-14
Alan Gray
Pipeline GPU PME Spline/Spread with PP Comms
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2021-10-14
Andrey Alekseenko
Improve stability of ContinuationIsExact tests
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2021-10-13
Berk Hess
Made gromacs work again without MPI
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2021-10-13
Andrey Alekseenko
Fix fft/CMakeLists when compiling with hipSYCL
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2021-10-13
Mark Abraham
Implement PME solve in SYCL
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2021-10-13
M. Eric Irrgang
Fix typos regarding FindPython3 CMake module hint.
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2021-10-13
Andrey Alekseenko
Fix clang-tidy complaints
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2021-10-12
Andrey Alekseenko
Stop timers in GpuForceReduction with no atoms
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2021-10-11
M. Eric Irrgang
Fix typo in code comment.
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2021-10-11
M. Eric Irrgang
Remove broken CMake option from python_packaging Docker...
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2021-10-11
Alan Gray
Bug fix for irregular replex steps with GPU update
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2021-10-11
Berk Hess
Fix issues in AWH BiasSharing test
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2021-10-11
Andrey Alekseenko
Reduce noise in CI logs from the "for" loop
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2021-10-11
M. Eric Irrgang
Normalize API tests.
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2021-10-11
M. Eric Irrgang
More robust preparation for MPI tests.
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2021-10-10
M. Eric Irrgang
Satisfy nblib dependencies with updated library targets.
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2021-10-09
Andrey Alekseenko
SYCL: Reduce local memory usage of LINCS kernel
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2021-10-09
M. Eric Irrgang
Normalize testutils use in `api/` directory.
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2021-10-08
Sebastian Kehl
Adapt testcases for gapsys softcore
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2021-10-08
Joe Jordan
Add nblib tpr reading
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2021-10-08
Mark Abraham
First 2022 beta release
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2021-10-08
M. Eric Irrgang
Add missing `#include`.
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2021-10-07
Joe Jordan
Introduce nblib nonbonded force calculator impl class
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2021-10-06
Pascal Merz
Implement pull for modular simulator
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2021-10-06
Andrey Alekseenko
Fix misc-misplaced-const and unused-parameter warnings
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2021-10-06
Artem Zhmurov
Add constraints test with multiple molecules
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2021-10-06
M. Eric Irrgang
Begin moving `script` boiler plate from YAML to shell...
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2021-10-06
Andrey Alekseenko
Fix SYCL LINCS kernel
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2021-10-06
Andrey Alekseenko
SYCL: Add missing barrier to NBNXM energy reduction
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2021-10-06
Mark Abraham
Don't require g++ for clang to compile
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2021-10-06
Artem Zhmurov
Add missing synchronization calls in CUDA version of...
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2021-10-06
Alan Gray
Rework GPU halo and state propagator streams and depend...
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2021-10-05
Berk Hess
Make AWH bias sharing more flexible
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2021-10-05
Sebastian Kehl
Clang-format.
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2021-10-05
Sebastian Kehl
More sc-gapsys templates plus fix unused warnigs.
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2021-10-05
Sebastian Kehl
Fix typo introduced during rebase.
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2021-10-05
Sebastian Kehl
Template sc-gapsys functions on computeForces.
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2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
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2021-10-05
Sebastian Kehl
Update documentation with changed sc-gapsys parameter...
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2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
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2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
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2021-10-05
Sebastian Kehl
Guard for epsfac equals zero in sc-gapsys.
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2021-10-05
Sebastian Kehl
Fix webpage.
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2021-10-05
Sebastian Kehl
Add release notes.
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2021-10-05
Sebastian Kehl
Fix random fpe errors by proper initialization.
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2021-10-05
Sebastian Kehl
Clang-format.
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2021-10-05
Sebastian Kehl
Fix some more double literals.
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2021-10-05
Sebastian Kehl
Update user-guide and reference manual.
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2021-10-05
Sebastian Kehl
Fix port of gapsys-LJ to simd.
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2021-10-05
Sebastian Kehl
Fix range checks for new parameters.
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2021-10-05
Sebastian Kehl
Fix sign in 14-interactions with sc-gapsys.
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2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
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2021-10-05
Sebastian Kehl
Remove SoftcoreType::None.
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2021-10-05
Sebastian Kehl
Swap position of sc-function in readir.
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2021-10-05
Sebastian Kehl
Reverse order of conditions.
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2021-10-05
Sebastian Kehl
Fix use of literals.
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2021-10-05
Sebastian Kehl
Remove changes to the test cases.
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2021-10-05
Sebastian Kehl
Add gapsys softcore function.
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2021-10-05
Gaurav Garg
Fix force reduction dependencies with process-MPI and...
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2021-10-05
Dmitry Morozov
QMMM description and release notes update
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2021-10-04
Berk Hess
Add transformation pull coord mdp examples
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2021-10-04
Berk Hess
Improve transformation coordinate expression checks
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2021-10-01
Berk Hess
Avoid overflows in free-energy kernel
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2021-10-01
Roland Schulz
SYCL: remove (un)flatten
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2021-10-01
Andrey Alekseenko
SYCL: 3D FFT using oneMKL
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2021-09-30
Andrey Alekseenko
Fix clang format and suppres clang lint warning
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2021-09-30
Berk Hess
Pad RVec force buffer in ThreadForceBuffer
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2021-09-30
Mark Abraham
Add hipSYCL support to GPU 3DFFT
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2021-09-29
Roland Schulz
Add missing includes
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2021-09-29
Eliane Briand
Relax requirement for bonded atom type names
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2021-09-29
Dmitry Morozov
Activate QMMM MDModule
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2021-09-29
Alan Gray
Avoid MPI sync for PME force sender GPU scheduling...
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2021-09-29
Artem Zhmurov
Use reference data in constraints tests
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2021-09-29
Artem Zhmurov
Update links to googletests and remove some refs to...
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2021-09-29
Sebastian Kehl
Clang-format of nb-fep-kernel
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2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
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2021-09-29
Szilárd Páll
Allow disabling cj prefetch in the CUDA nbnxm kernels
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